LAMMPS (18 Feb 2013)
# 2d micelle simulation

dimension	2

neighbor	0.3 bin
neigh_modify	delay 5

atom_style	bond

# Soft potential push-off

read_data	data.micelle
  1 = max bonds/atom
  orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
  1 by 1 by 1 MPI processor grid
  1200 atoms
  300 bonds
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
special_bonds	fene
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors

pair_style	soft 1.12246
pair_coeff	* * 0.0 1.12246

bond_style 	harmonic
bond_coeff	1 50.0 0.75

velocity	all create 0.45 2349852

variable	prefactor equal ramp(1.0,20.0)

fix		1 all nve
fix		2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix		3 all adapt 1 pair soft a * * v_prefactor
fix		4 all enforce2d

thermo		50
run		1000
Memory usage per processor = 2.4798 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         0.45   0.40003481 2.2200223e-06   0.84966203   0.78952518 
      50   0.47411013   0.67721272  0.057404514    1.2083323    1.3375852 
     100         0.45   0.73046745  0.054836584     1.234929    2.3196516 
     150   0.67521742   0.72402001  0.043490075    1.4421648    2.8744416 
     200         0.45   0.78481891  0.076931503    1.3113754    3.0412388 
     250   0.66479018   0.69790602  0.081075564    1.4432178    3.6917024 
     300         0.45   0.76820218  0.066727591    1.2845548    3.7861054 
     350   0.67619136     0.625715  0.072722727    1.3740656    4.2861621 
     400         0.45   0.68527759  0.090724527    1.2256271    4.4725214 
     450   0.56702844   0.64402767  0.080555563    1.2911391    4.7402211 
     500         0.45   0.64883009  0.078376672    1.1768318    4.7919294 
     550     0.564664   0.58260368  0.080779475    1.2275766    4.9855705 
     600         0.45   0.58193041  0.088386617     1.119942     5.131481 
     650   0.52110993    0.5415273  0.097683746    1.1598867    5.2500294 
     700         0.45   0.50856787  0.088471208    1.0466641    5.2550165 
     750   0.51510855   0.47441291  0.089429375    1.0785216     5.375763 
     800         0.45   0.49926696  0.085958476    1.0348504    5.4665914 
     850   0.50688494   0.46614429  0.088962292    1.0615691     5.556932 
     900         0.45   0.47785593   0.10150857    1.0289895    5.7765975 
     950   0.49590559   0.46050477  0.096404887     1.052402    5.8649245 
    1000         0.45   0.47691182   0.08808163    1.0146185    6.0177568 
Loop time of 0.16137 on 1 procs for 1000 steps with 1200 atoms

Pair  time (%) = 0.103494 (64.1344)
Bond  time (%) = 0.00649524 (4.02506)
Neigh time (%) = 0.0191967 (11.8961)
Comm  time (%) = 0.00400829 (2.48391)
Outpt time (%) = 0.000231028 (0.143166)
Other time (%) = 0.027945 (17.3174)

Nlocal:    1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    195 ave 195 max 195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3136 ave 3136 max 3136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3136
Ave neighs/atom = 2.61333
Ave special neighs/atom = 0.5
Neighbor list builds = 92
Dangerous builds = 0

unfix		3

# Main run

pair_style	lj/cut 2.5

# solvent/head - full-size and long-range

pair_coeff	1 1 1.0 1.0 2.5
pair_coeff	2 2 1.0 1.0 2.5
pair_coeff	1 2 1.0 1.0 2.5

# tail/tail - size-averaged and long-range

pair_coeff	3 3 1.0 0.75 2.5
pair_coeff	4 4 1.0 0.50 2.5
pair_coeff	3 4 1.0 0.67 2.5

# solvent/tail - full-size and repulsive

pair_coeff	1 3 1.0 1.0 1.12246
pair_coeff	1 4 1.0 1.0 1.12246

# head/tail - size-averaged and repulsive

pair_coeff	2 3 1.0 0.88 1.12246
pair_coeff	2 4 1.0 0.75 1.12246

thermo		1000

#dump		1 all atom 2000 dump.micelle

#dump		1 all image 2000 image.*.jpg type type zoom 1.6
#dump_modify	1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

reset_timestep	0
run		60000
Memory usage per processor = 2.63239 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         0.45   -1.7056163   0.08808163   -1.1679097    3.9431686 
    1000         0.45   -1.9727753  0.058614052   -1.4645362    1.9980678 
    2000         0.45    -2.001583  0.074586381   -1.4773716     1.677722 
    3000         0.45     -2.01376  0.065369685   -1.4987654    1.5672632 
    4000   0.44978364   -2.0284623  0.069543994   -1.5095095    1.3255914 
    5000    0.4515788   -2.0213579  0.063453981   -1.5067015    1.2898067 
    6000   0.44084238   -2.0220208  0.059857725   -1.5216881    1.3664878 
    7000   0.45280746   -2.0465582  0.056091161    -1.538037    1.1247107 
    8000   0.45575503   -2.0556878  0.056250977   -1.5440615    1.2847641 
    9000   0.45541476   -2.0383734  0.062759047   -1.5205791    1.4205644 
   10000   0.43553889   -2.0491499  0.064724759   -1.5492492    1.2479479 
   11000   0.46199123   -2.0775949   0.05294824   -1.5630404   0.91003048 
   12000   0.45116812   -2.0484232  0.065204884   -1.5324262    1.1225658 
   13000   0.44686952   -2.0599878  0.049287713    -1.564203    1.1154998 
   14000   0.45212998   -2.0625951  0.058683349   -1.5521586   0.98441931 
   15000    0.4556105   -2.0756197  0.059200748   -1.5611881   0.95502443 
   16000   0.45043625   -2.0824009  0.064992475   -1.5673475    1.1101553 
   17000   0.44547914   -2.0937506  0.063134923   -1.5855078    1.0387966 
   18000   0.44560114   -2.0932092  0.063158377    -1.584821   0.92976825 
   19000   0.46409216   -2.0998691  0.063095466   -1.5730682   0.74222038 
   20000   0.43356947    -2.079761  0.058993704   -1.5875591   0.98809322 
   21000   0.43970509   -2.0772972  0.063415284   -1.5745433    1.1679023 
   22000   0.45439796   -2.0869643  0.060942539   -1.5720025   0.95309247 
   23000   0.46436648   -2.0865877  0.062283763   -1.5603244   0.82847808 
   24000   0.45179512    -2.099375  0.057554155   -1.5904022   0.81341216 
   25000         0.45   -2.1028977  0.053292072   -1.5999806    0.8167413 
   26000   0.44379478   -2.0953332  0.065257482   -1.5866508   0.79986647 
   27000   0.45233801   -2.0995326  0.060977813   -1.5865937    0.8732284 
   28000   0.45416333   -2.0995467  0.051944425   -1.5938174   0.84546945 
   29000   0.44235173   -2.0819112  0.063209787   -1.5767183    0.7973497 
   30000     0.463297   -2.1019723  0.052828108   -1.5862333   0.83736896 
   31000   0.46237603    -2.114332  0.059492046   -1.5928492    0.6791076 
   32000   0.46010313   -2.1067583   0.06500768   -1.5820309   0.73245227 
   33000   0.45581512    -2.106217  0.054623133   -1.5961586   0.77209258 
   34000   0.46132621   -2.1005582  0.063679478   -1.5759369   0.79365061 
   35000   0.44457465   -2.1009737  0.063096958   -1.5936726   0.77684088 
   36000   0.46892599   -2.1283119  0.063349886   -1.5964267   0.66757096 
   37000   0.43919893    -2.117133  0.061828288   -1.6164718   0.82728955 
   38000   0.46347483   -2.1095945  0.053697761   -1.5928082    0.6018967 
   39000   0.46560699    -2.134901  0.051889552   -1.6177925   0.61468453 
   40000   0.45486545   -2.1082829   0.05921023   -1.5945863   0.67314005 
   41000   0.46926414   -2.1056671  0.052918097   -1.5838759   0.72673846 
   42000   0.44801848   -2.1122598  0.053198288   -1.6114163    0.7515948 
   43000   0.44733537   -2.1143993  0.048691802   -1.6187449   0.64883126 
   44000   0.44330158   -2.0946395  0.063057453   -1.5886499   0.74170615 
   45000   0.44616358   -2.1212538  0.054840602   -1.6206214   0.72390736 
   46000   0.43298663   -2.0977927  0.063259619   -1.6019073   0.75151063 
   47000         0.45    -2.093575  0.062292347   -1.5816576   0.83230853 
   48000   0.43668769   -2.1011039  0.055608008   -1.6091721   0.81680002 
   49000   0.43402566   -2.1180572    0.0705711   -1.6138221   0.61733524 
   50000   0.45870183   -2.1234461  0.061839249   -1.6032873   0.71893984 
   51000   0.46897063   -2.1240109  0.056638825   -1.5987922   0.57223633 
   52000   0.44547026    -2.114712  0.066830872   -1.6027821   0.88042497 
   53000   0.45698191   -2.1088353  0.055900552   -1.5963336   0.73302935 
   54000   0.46105819   -2.1164732  0.053844244   -1.6019549   0.52305471 
   55000   0.46526131   -2.1168922  0.053629683   -1.5983889   0.74647219 
   56000    0.4610805   -2.1203778  0.060044544   -1.5996369   0.56764901 
   57000   0.43539083   -2.1162246  0.058878039   -1.6223185   0.63599171 
   58000   0.45613812   -2.1341668  0.059717309   -1.6186914    0.5752578 
   59000   0.45035503   -2.1066421  0.056509876   -1.6001524   0.69875083 
   60000   0.46528439   -2.1306197  0.058828427   -1.6068946   0.47995479 
Loop time of 13.4627 on 1 procs for 60000 steps with 1200 atoms

Pair  time (%) = 9.23657 (68.6086)
Bond  time (%) = 0.391739 (2.90981)
Neigh time (%) = 1.90366 (14.1403)
Comm  time (%) = 0.341246 (2.53475)
Outpt time (%) = 0.000712633 (0.00529339)
Other time (%) = 1.58877 (11.8013)

Nlocal:    1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    450 ave 450 max 450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    9799 ave 9799 max 9799 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9799
Ave neighs/atom = 8.16583
Ave special neighs/atom = 0.5
Neighbor list builds = 4876
Dangerous builds = 0
